5-bromo-1H-indazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1-piperidin-4-ylindazole;hydrochloride

C70H107Br2ClN12O6 — CID 159653746

About 5-bromo-1H-indazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1-piperidin-4-ylindazole;hydrochloride

5-bromo-1H-indazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1-piperidin-4-ylindazole;hydrochloride (PubChem CID 159653746) has the molecular formula C70H107Br2ClN12O6 and a molecular weight of 1407.96 g/mol. Its IUPAC name is 5-bromo-1H-indazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1-piperidin-4-ylindazole;hydrochloride.

Molecular Properties

• Compound Name: 5-bromo-1H-indazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1-piperidin-4-ylindazole;hydrochloride
• PubChem CID: 159653746
• Molecular Formula: C70H107Br2ClN12O6
• Molecular Weight: 1407.96 g/mol
• Exact Mass: 1404.65
• IUPAC Name: 5-bromo-1H-indazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1-piperidin-4-ylindazole;hydrochloride
• SMILES: Brc1ccc2[nH]ncc2c1.C.C.C.C.CC(C)(C)OC(=O)N1CCC(n2ncc3cc(Br)ccc32)CC1.CC1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc2c(cnn2C2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1ccc2c(cnn2C2CCNCC2)c1.Cl
• InChI: InChI=1S/C18H25N3O2.C17H22BrN3O2.C13H17N3.C11H21NO2.C7H5BrN2.4CH4.ClH/c1-13-5-6-16-14(11-13)12-19-21(16)15-7-9-20(10-8-15)17(22)23-18(2,3)4;1-17(2,3)23-16(22)20-8-6-14(7-9-20)21-15-5-4-13(18)10-12(15)11-19-21;1-10-2-3-13-11(8-10)9-15-16(13)12-4-6-14-7-5-12;1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;8-6-1-2-7-5(3-6)4-9-10-7;;;;;/h5-6,11-12,15H,7-10H2,1-4H3;4-5,10-11,14H,6-9H2,1-3H3;2-3,8-9,12,14H,4-7H2,1H3;9H,5-8H2,1-4H3;1-4H,(H,9,10);4*1H4;1H
• InChIKey: YLWXKMPKDPUETF-UHFFFAOYSA-N
• XLogP: 18.50
• TPSA: 182.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1407.96
LogP ≤ 5	18.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-indazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1-piperidin-4-ylindazole;hydrochloride?

The IUPAC name of 5-bromo-1H-indazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1-piperidin-4-ylindazole;hydrochloride (CID 159653746) is 5-bromo-1H-indazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1-piperidin-4-ylindazole;hydrochloride.

What is the SMILES notation for 5-bromo-1H-indazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1-piperidin-4-ylindazole;hydrochloride?

The canonical SMILES for 5-bromo-1H-indazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1-piperidin-4-ylindazole;hydrochloride is Brc1ccc2[nH]ncc2c1.C.C.C.C.CC(C)(C)OC(=O)N1CCC(n2ncc3cc(Br)ccc32)CC1.CC1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc2c(cnn2C2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1ccc2c(cnn2C2CCNCC2)c1.Cl.

What is the InChIKey of 5-bromo-1H-indazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1-piperidin-4-ylindazole;hydrochloride?

The InChIKey is YLWXKMPKDPUETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2.C17H22BrN3O2.C13H17N3.C11H21NO2.C7H5BrN2.4CH4.ClH/c1-13-5-6-16-14(11-13)12-19-21(16)15-7-9-20(10-8-15)17(22)23-18(2,3)4;1-17(2,3)23-16(22)20-8-6-14(7-9-20)21-15-5-4-13(18)10-12(15)11-19-21;1-10-2-3-13-11(8-10)9-15-16(13)12-4-6-14-7-5-12;1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;8-6-1-2-7-5(3-6)4-9-10-7;;;;;/h5-6,11-12,15H,7-10H2,1-4H3;4-5,10-11,14H,6-9H2,1-3H3;2-3,8-9,12,14H,4-7H2,1H3;9H,5-8H2,1-4H3;1-4H,(H,9,10);4*1H4;1H.

What are the key properties of 5-bromo-1H-indazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1-piperidin-4-ylindazole;hydrochloride?

5-bromo-1H-indazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1-piperidin-4-ylindazole;hydrochloride has a molecular weight of 1407.96 g/mol, XLogP of 18.50, 3 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1H-indazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methylindazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;methane;5-methyl-1-piperidin-4-ylindazole;hydrochloride is sourced from PubChem (CID 159653746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).